2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide

C11H13N3O4 — CID 139349935

IUPAC2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C11H13N3O4/c12-13-10(15)5-11(6-18-7-11)8-2-1-3-9(4-8)14(16)17/h1-4H,5-7,12H2,(H,13,15)
InChIKeyBHQXVQIXTPWNIH-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.24
Rot. Bonds4

About 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide

2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide (PubChem CID 139349935) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
PubChem CID139349935
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C11H13N3O4/c12-13-10(15)5-11(6-18-7-11)8-2-1-3-9(4-8)14(16)17/h1-4H,5-7,12H2,(H,13,15)
InChIKeyBHQXVQIXTPWNIH-UHFFFAOYSA-N
XLogP0.24
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
CID 171753312
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)acetamide
CID 3575843
[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
CID 118211270
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide?
The IUPAC name of 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide (CID 139349935) is 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide.
What is the SMILES notation for 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide?
The canonical SMILES for 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide is NNC(=O)CC1(c2cccc([N+](=O)[O-])c2)COC1.
What is the InChIKey of 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide?
The InChIKey is BHQXVQIXTPWNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-13-10(15)5-11(6-18-7-11)8-2-1-3-9(4-8)14(16)17/h1-4H,5-7,12H2,(H,13,15).
What are the key properties of 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide?
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide has a molecular weight of 251.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide is sourced from PubChem (CID 139349935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).